4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid

C12H19NO4 — CID 114372698

IUPAC4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCCCc1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C12H19NO4/c1-12(2,3)10-9(11(14)15)17-8(13-10)6-5-7-16-4/h5-7H2,1-4H3,(H,14,15)
InChIKeyDVKOTUMJXHBWIQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.25
Rot. Bonds5

About 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114372698) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114372698
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCCCc1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C12H19NO4/c1-12(2,3)10-9(11(14)15)17-8(13-10)6-5-7-16-4/h5-7H2,1-4H3,(H,14,15)
InChIKeyDVKOTUMJXHBWIQ-UHFFFAOYSA-N
XLogP2.25
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid (CID 114372698) is 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid is COCCCc1nc(C(C)(C)C)c(C(=O)O)o1.
What is the InChIKey of 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is DVKOTUMJXHBWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)10-9(11(14)15)17-8(13-10)6-5-7-16-4/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).